3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide

C25H22ClN3O4 — CID 91476999

IUPAC3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide
SMILESCOc1cc2c(c(OC)c1-c1ccc(Cl)cc1)C(c1cccc(C(N)=O)c1)=NC(C)C(=O)N2
InChIInChI=1S/C25H22ClN3O4/c1-13-25(31)29-18-12-19(32-2)20(14-7-9-17(26)10-8-14)23(33-3)21(18)22(28-13)15-5-4-6-16(11-15)24(27)30/h4-13H,1-3H3,(H2,27,30)(H,29,31)
InChIKeyZYZJORNGNDCZAH-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.30
Rot. Bonds5

About 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide

3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 91476999) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide
PubChem CID91476999
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide
SMILESCOc1cc2c(c(OC)c1-c1ccc(Cl)cc1)C(c1cccc(C(N)=O)c1)=NC(C)C(=O)N2
InChIInChI=1S/C25H22ClN3O4/c1-13-25(31)29-18-12-19(32-2)20(14-7-9-17(26)10-8-14)23(33-3)21(18)22(28-13)15-5-4-6-16(11-15)24(27)30/h4-13H,1-3H3,(H2,27,30)(H,29,31)
InChIKeyZYZJORNGNDCZAH-UHFFFAOYSA-N
XLogP4.30
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide (CID 91476999) is 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide is COc1cc2c(c(OC)c1-c1ccc(Cl)cc1)C(c1cccc(C(N)=O)c1)=NC(C)C(=O)N2.
What is the InChIKey of 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is ZYZJORNGNDCZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-13-25(31)29-18-12-19(32-2)20(14-7-9-17(26)10-8-14)23(33-3)21(18)22(28-13)15-5-4-6-16(11-15)24(27)30/h4-13H,1-3H3,(H2,27,30)(H,29,31).
What are the key properties of 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide?
3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 463.92 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-chlorophenyl)-6,8-dimethoxy-3-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 91476999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).